| 0 |
R-BIND (SM) 0001 |
5FDQD |
NaN |
CC(CCN1C2=CC(C)=C(C)C=C2N=C2C(=O)[N-]C(=O)N=C12)C1=CC=C(F)C=C1 |
|
|
0.499466 |
391.426 |
3.16344 |
5 |
0 |
78.95 |
4 |
4 |
1 |
4 |
2 |
0 |
2 |
7 |
0 |
0.272727 |
108.9160 |
0.362420 |
0.713712 |
Disc-like |
| 1 |
R-BIND (SM) 0002 |
Ribocil-B |
1825355-55-2 |
CNC1=NC=C(C[NH+]2CCC[C@@H](C2)C2=NC(=CC(=O)N2)C2=CC=CS2)C=N1 |
|
|
0.618004 |
383.501 |
1.29260 |
5 |
3 |
88.00 |
5 |
3 |
0 |
4 |
3 |
3 |
4 |
8 |
0 |
0.368421 |
106.1251 |
0.275622 |
0.782037 |
Balanced |
| 2 |
R-BIND (SM) 0003 |
Ribocil-C |
1825355-56-3 |
O=C1NC(=NC(=C1)C1=CC=CS1)[C@H]1CCCN(CC2=CN(C=N2)C2=NC=CC=N2)C1 |
|
|
0.534742 |
419.514 |
2.85370 |
6 |
1 |
92.59 |
5 |
4 |
0 |
5 |
4 |
4 |
5 |
9 |
0 |
0.285714 |
114.5767 |
0.255593 |
0.822993 |
Balanced |
| 3 |
R-BIND (SM) 0004 |
Roseoflavin |
51093-55-1 |
CN(C)C1=CC2=C(C=C1C)N=C1C(=O)[N-]C(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)CO |
|
|
0.327484 |
404.403 |
-2.33688 |
10 |
4 |
163.11 |
6 |
3 |
1 |
3 |
1 |
0 |
2 |
11 |
0 |
0.444444 |
104.1802 |
0.450893 |
0.623421 |
Disc-like |
| 4 |
R-BIND (SM) 0005 |
2,6-Diaminopurine |
1904-98-9 |
NC1=NC(N)=C2NC=NC2=N1 |
|
|
0.469731 |
150.145 |
-0.48270 |
5 |
3 |
106.50 |
0 |
2 |
0 |
2 |
2 |
2 |
2 |
6 |
0 |
0.000000 |
40.5085 |
0.352806 |
0.652801 |
Disc-like |
| 5 |
R-BIND (SM) 0006 |
Pyrithiamine |
5593-78-2 |
CC1=NC(N)=C(C[N+]2=CC=CC(CCO)=C2C)C=N1 |
|
|
0.786063 |
259.333 |
0.54624 |
4 |
2 |
75.91 |
4 |
2 |
1 |
2 |
2 |
2 |
2 |
5 |
0 |
0.357143 |
72.4472 |
0.214263 |
0.932162 |
Balanced |
| 6 |
R-BIND (SM) 0007 |
2-Amino-N6-Hydroxyadenine |
7269-57-0 |
NC1=[NH+]\C(=N/O)C2=C(N1)N=CN2 |
|
|
0.284547 |
167.152 |
-1.42280 |
3 |
4 |
117.22 |
0 |
2 |
2 |
2 |
2 |
2 |
2 |
7 |
0 |
0.000000 |
38.7620 |
0.437697 |
0.562679 |
Disc-like |
| 7 |
R-BIND (SM) 0008 |
PC1 |
1004-75-7 |
NC1=NC(=O)C(N)=C(N)N1 |
|
|
0.350339 |
141.134 |
-1.48350 |
5 |
4 |
123.81 |
0 |
1 |
0 |
1 |
1 |
1 |
1 |
6 |
0 |
0.000000 |
38.0949 |
0.412503 |
0.602104 |
Disc-like |
| 8 |
R-BIND (SM) 0009 |
Chelerythrine |
34316-15-9 |
COC1=C(OC)C2=C(C=C1)C1=C(C3=C(C=C1)C=C1OCOC1=C3)[N+](C)=C2 |
|
|
0.408941 |
348.378 |
3.71660 |
4 |
0 |
40.80 |
2 |
4 |
2 |
5 |
4 |
1 |
2 |
5 |
0 |
0.190476 |
99.3630 |
0.137042 |
0.872364 |
Balanced |
| 9 |
R-BIND (SM) 0010 |
Dequalinium |
522-51-0 |
CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=CC=CC=C12 |
|
|
0.209367 |
456.678 |
6.17024 |
2 |
2 |
59.80 |
11 |
4 |
2 |
4 |
4 |
2 |
2 |
4 |
0 |
0.400000 |
143.5208 |
0.134026 |
0.918931 |
Balanced |
| 10 |
R-BIND (SM) 0011 |
Harmane |
486-84-0 |
CC1=NC=CC2=C1NC1=C2C=CC=C1 |
|
|
0.568427 |
182.226 |
3.02452 |
1 |
1 |
28.68 |
0 |
3 |
0 |
3 |
3 |
2 |
2 |
2 |
0 |
0.083333 |
58.3367 |
0.241931 |
0.760640 |
Balanced |
| 11 |
R-BIND (SM) 0012 |
Harmine |
343-27-1 |
COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 |
|
|
0.672864 |
212.252 |
3.03312 |
2 |
1 |
37.91 |
1 |
3 |
0 |
3 |
3 |
2 |
2 |
3 |
0 |
0.153846 |
64.8887 |
0.173147 |
0.830058 |
Balanced |
| 12 |
R-BIND (SM) 0013 |
Proflavine |
92-62-6 |
NC1=CC2=[NH+]C3=CC(N)=CC=C3C=C2C=C1 |
|
|
0.439793 |
210.260 |
1.97150 |
2 |
2 |
66.18 |
0 |
3 |
2 |
3 |
3 |
1 |
1 |
3 |
0 |
0.000000 |
66.8345 |
0.142836 |
0.859464 |
Balanced |
| 13 |
R-BIND (SM) 0014 |
Staurosporine |
62996-74-1 |
C[NH2+][C@H]1CC2OC(C)([C@H]1OC)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O |
|
|
0.418357 |
467.549 |
3.32780 |
3 |
2 |
74.03 |
2 |
5 |
0 |
8 |
5 |
2 |
5 |
7 |
0 |
0.321429 |
134.4376 |
0.514461 |
0.635676 |
Disc-like |
| 14 |
R-BIND (SM) 0015 |
Pentamidine |
100-33-4 |
NC(=[NH2+])C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=[NH2+])C=C1 |
|
|
0.257572 |
342.443 |
-0.75650 |
4 |
4 |
121.68 |
10 |
2 |
3 |
2 |
2 |
0 |
0 |
6 |
0 |
0.263158 |
98.1686 |
0.106198 |
0.931874 |
Balanced |
| 15 |
R-BIND (SM) 0016 |
Methylquinolinium 15 |
1463610-20-9 |
C[N+]1=C(C=CC2=CC3=CC=CC=C3N2)C=CC2=CC=CC=C12 |
|
|
0.529327 |
285.370 |
4.31600 |
0 |
1 |
19.67 |
2 |
4 |
1 |
4 |
4 |
2 |
2 |
2 |
0 |
0.050000 |
92.3507 |
0.072010 |
0.928571 |
Balanced |
| 16 |
R-BIND (SM) 0017 |
Methylquinolinium 16 |
1011833-37-6 |
CCN1C2=C(C=CC=C2)C2=C1C=CC(\C=C\C1=[N+](C)C3=CC=CC=C3C=C1)=C2 |
|
|
0.349621 |
363.484 |
5.96250 |
0 |
0 |
8.81 |
3 |
5 |
1 |
5 |
5 |
2 |
2 |
2 |
0 |
0.115385 |
119.1700 |
0.110049 |
0.896679 |
Balanced |
| 17 |
R-BIND (SM) 0018 |
Methylquinolinium 22 |
1463610-24-3 |
C[NH+]1CCN(CC1)C1=CC(\C=C\C2=CC=C(C=C2)N2CCOCC2)=[N+](C)C2=CC=CC=C12 |
|
|
0.641056 |
430.596 |
2.00600 |
3 |
1 |
24.03 |
4 |
3 |
1 |
5 |
3 |
1 |
3 |
5 |
0 |
0.370370 |
132.3597 |
0.182009 |
0.840927 |
Balanced |
| 18 |
R-BIND (SM) 0019 |
Methylquinolinium 23 |
1463610-28-7 |
C[NH+]1CCN(CC1)C1=CC(C=CC2=CC3=CC=CC=C3N2)=[N+](C)C2=CC=CC=C12 |
|
|
0.522328 |
384.527 |
2.65070 |
1 |
2 |
27.35 |
3 |
4 |
1 |
5 |
4 |
2 |
3 |
4 |
0 |
0.240000 |
121.1844 |
0.467526 |
0.825163 |
Balanced |
| 19 |
R-BIND (SM) 0020 |
Methylquinolinium 24 |
1463610-11-8 |
CCN1C2=C(C=CC=C2)C2=C1C=CC(\C=C\C1=[N+](C)C3=CC=CC=C3C(=C1)N1CC[NH+](C)CC1)=C2 |
|
|
0.394193 |
462.641 |
4.29720 |
1 |
1 |
16.49 |
4 |
5 |
1 |
6 |
5 |
2 |
3 |
4 |
0 |
0.258065 |
148.0037 |
0.208796 |
0.816352 |
Balanced |
| 20 |
R-BIND (SM) 0021 |
Compound 1 |
502173-49-1 |
NC1=CC=C(C=C1)C1=CC2=CC=C(C=C2N1)C1=[NH+]CCN1 |
|
|
0.524596 |
277.351 |
0.84750 |
2 |
4 |
67.81 |
2 |
3 |
1 |
4 |
3 |
1 |
2 |
4 |
0 |
0.117647 |
86.0885 |
0.073360 |
0.934461 |
Balanced |
| 21 |
R-BIND (SM) 0022A |
Compound 2 |
502139-01-7 |
NC(=[NH2+])C1=CC=C(NC2=CC=C(C=C2)C2=CC3=CC=C(C=C3N2)C(N)=[NH2+])C=C1 |
|
|
0.225910 |
370.460 |
0.50730 |
3 |
6 |
131.04 |
5 |
4 |
2 |
4 |
4 |
1 |
1 |
6 |
0 |
0.000000 |
113.9030 |
0.064257 |
0.949170 |
Balanced |
| 22 |
R-BIND (SM) 0022B |
Compound 2 |
502139-01-7 |
NC(=[NH2+])C1=CC=C(NC2=CC=C(C=C2)C2=CC3=CC=C(C=C3N2)C(N)=[NH2+])C=C1 |
|
|
0.225910 |
370.460 |
0.50730 |
3 |
6 |
131.04 |
5 |
4 |
2 |
4 |
4 |
1 |
1 |
6 |
0 |
0.000000 |
113.9030 |
0.064257 |
0.949170 |
Balanced |
| 23 |
R-BIND (SM) 0023 |
Compound 4 |
88495-92-5 |
C[N+]1=CC=C(NC2=CC=C(NC(=O)C3=CC=C(NC4=C5C=C(N)C=CC5=[N+](C)C=C4)C=C3)C=C2)C=C1 |
|
|
0.209259 |
476.584 |
4.81050 |
4 |
4 |
86.94 |
6 |
5 |
2 |
5 |
5 |
2 |
2 |
7 |
0 |
0.068966 |
144.5570 |
0.077834 |
0.984292 |
Balanced |
| 24 |
R-BIND (SM) 0024 |
RGB-1 |
930455-91-7 |
O=C1N2CC3=NC4=C(C(=CS4)C4=CC=CO4)C(=O)N3CC2=NC2=C1C(=CS2)C1=CC=CO1 |
|
|
0.384431 |
460.496 |
4.15940 |
6 |
0 |
96.06 |
2 |
7 |
0 |
7 |
6 |
6 |
7 |
10 |
0 |
0.090909 |
121.3680 |
0.131984 |
0.871216 |
Balanced |
| 25 |
R-BIND (SM) 0025 |
Benzimidazole 1 (2014) |
1311982-88-3 |
C[NH+]1CCN(CC1)C1=CC=C2NC(=NC2=C1)C1=CC(=C(OCCCC(=O)NCCCN=[N+]=[N-])C(=C1)C(C)(C)C)C(C)(C)C |
|
|
0.124087 |
589.809 |
5.13520 |
4 |
3 |
123.45 |
11 |
3 |
4 |
4 |
3 |
1 |
2 |
10 |
0 |
0.575758 |
174.1321 |
0.141517 |
0.959225 |
Balanced |
| 26 |
R-BIND (SM) 0026 |
D6 |
94345-49-0 |
NC(=[NH2+])NC1=CC=C(OC(=O)C2=CC=C(NC(N)=[NH2+])C=C2)C=C1 |
|
|
0.164048 |
314.349 |
-2.12280 |
6 |
6 |
153.58 |
4 |
2 |
4 |
2 |
2 |
0 |
0 |
8 |
0 |
0.000000 |
87.3275 |
0.049735 |
0.992408 |
Balanced |
| 27 |
R-BIND (SM) 0027A |
Hydroxyellipticine 1a |
70173-34-1 |
CC1=C2C=C[N+](CCN3CCCCC3)=CC2=C(C)C2=C1NC1=C2C=C(O)C=C1 |
|
|
0.515989 |
374.508 |
4.57014 |
2 |
2 |
43.14 |
3 |
4 |
1 |
5 |
4 |
2 |
3 |
4 |
0 |
0.375000 |
114.9355 |
0.198143 |
0.896808 |
Balanced |
| 28 |
R-BIND (SM) 0027B |
Hydroxyellipticine 1a |
70173-34-1 |
CC1=C2C=C[N+](CCN3CCCCC3)=CC2=C(C)C2=C1NC1=C2C=C(O)C=C1 |
|
|
0.515989 |
374.508 |
4.57014 |
2 |
2 |
43.14 |
3 |
4 |
1 |
5 |
4 |
2 |
3 |
4 |
0 |
0.375000 |
114.9355 |
0.198143 |
0.896808 |
Balanced |
| 29 |
R-BIND (SM) 0028 |
Benzimidazole 1 (2015) |
51877-67-9 |
[O-][N+](=O)C1=CC=C2NC(CCCC3=NC4=CC(=CC=C4N3)[N+]([O-])=O)=NC2=C1 |
|
|
0.394987 |
366.337 |
3.43090 |
6 |
2 |
143.64 |
6 |
4 |
2 |
4 |
4 |
2 |
2 |
10 |
0 |
0.176471 |
97.5212 |
0.131073 |
0.940248 |
Balanced |
| 30 |
R-BIND (SM) 0029 |
Benzimidazole 16 (2015) |
305359-55-1 |
O=C(NC1=CC=C(C=C1)C1=NC2=CC(NC(=O)C3=CC=CO3)=CC=C2N1)C1=CC=CO1 |
|
|
0.379147 |
412.405 |
4.92050 |
5 |
3 |
113.16 |
5 |
5 |
0 |
5 |
5 |
3 |
3 |
8 |
0 |
0.000000 |
114.8521 |
0.034034 |
0.965966 |
Balanced |
| 31 |
R-BIND (SM) 0030 |
Benzimidazole 17 (2015) |
313401-65-9 |
ClC1=CC=C(C=C1)C1=CC=C(O1)C(=O)NC1=CC=C(C=C1)C1=NC2=CC=CC=C2N1 |
|
|
0.358015 |
413.864 |
6.39560 |
3 |
2 |
70.92 |
4 |
5 |
0 |
5 |
5 |
2 |
2 |
6 |
0 |
0.000000 |
118.6369 |
0.075500 |
0.924500 |
Balanced |
| 32 |
R-BIND (SM) 0031 |
H1 |
4402-18-0 |
NC1=CC(=CC=C1)C1=NC2=CC(=CC=C2N1)C1=CC=C2NC(=NC2=C1)C1=CC(N)=CC=C1 |
|
|
0.281312 |
416.488 |
5.60460 |
4 |
4 |
109.40 |
3 |
6 |
1 |
6 |
6 |
2 |
2 |
6 |
0 |
0.000000 |
130.8782 |
0.074135 |
0.939786 |
Balanced |
| 33 |
R-BIND (SM) 0032 |
Lomofungin |
26786-84-5 |
COC(=O)C1=C2NC3=C([O-])C=C(O)C(C=O)=C3N=C2C(=O)C=C1 |
|
|
0.397396 |
313.245 |
0.40620 |
7 |
2 |
132.41 |
2 |
3 |
3 |
3 |
1 |
0 |
1 |
8 |
0 |
0.066667 |
76.8235 |
0.310724 |
0.696560 |
Disc-like |
| 34 |
R-BIND (SM) 0033A |
Naphthyridine 2 |
522606-67-3 |
NC1=NC(=CC2=C(C#N)C(=NC(N)=C12)N1CCCC1)N1CCCC1 |
|
|
0.868036 |
323.404 |
1.86628 |
7 |
2 |
108.09 |
2 |
2 |
0 |
4 |
2 |
2 |
4 |
7 |
0 |
0.470588 |
95.9718 |
0.235851 |
0.800673 |
Balanced |
| 35 |
R-BIND (SM) 0033B |
Naphthyridine 2 |
522606-67-3 |
NC1=NC(=CC2=C(C#N)C(=NC(N)=C12)N1CCCC1)N1CCCC1 |
|
|
0.868036 |
323.404 |
1.86628 |
7 |
2 |
108.09 |
2 |
2 |
0 |
4 |
2 |
2 |
4 |
7 |
0 |
0.470588 |
95.9718 |
0.235851 |
0.800673 |
Balanced |
| 36 |
R-BIND (SM) 0034 |
p1 |
1209900-27-5 |
O=C(NC1=CC=CC=N1)C1=CC(OCC2=CSC=N2)=CC=C1 |
|
|
0.784400 |
311.366 |
3.36940 |
4 |
1 |
64.11 |
5 |
3 |
0 |
3 |
3 |
2 |
2 |
6 |
0 |
0.062500 |
85.0782 |
0.124757 |
0.935033 |
Balanced |
| 37 |
R-BIND (SM) 0035 |
p7 |
846602-20-8 |
FC1=CC=C(C=C1)C(=O)NC1=CC=C(NC(=O)C2=CC=NC=C2)C=N1 |
|
|
0.766573 |
336.326 |
3.12030 |
4 |
2 |
83.98 |
4 |
3 |
0 |
3 |
3 |
2 |
2 |
7 |
0 |
0.000000 |
90.7804 |
0.037924 |
0.962076 |
Balanced |
| 38 |
R-BIND (SM) 0036 |
Pyrvinium |
7187-62-4 |
CN(C)C1=CC=C2C(C=CC(\C=C\C3=C(C)N(C(C)=C3)C3=CC=CC=C3)=[N+]2C)=C1 |
|
|
0.435793 |
382.531 |
5.30824 |
1 |
0 |
12.05 |
4 |
4 |
1 |
4 |
4 |
2 |
2 |
3 |
0 |
0.192308 |
123.6220 |
0.066841 |
0.943582 |
Balanced |
| 39 |
R-BIND (SM) 0037 |
NVS-SM1 |
1562338-42-4 |
CC1(C)CC(CC(C)(C)[NH2+]1)OC1=CC=C(N=N1)C1=CC=C(C=C1O)C1=CNN=C1 |
|
|
0.631682 |
394.499 |
2.90110 |
5 |
3 |
100.53 |
4 |
3 |
0 |
4 |
3 |
2 |
3 |
7 |
0 |
0.409091 |
110.4479 |
0.101988 |
0.958116 |
Balanced |
| 40 |
R-BIND (SM) 0038 |
NVS-SM2 |
1562333-92-9 |
CN(C1CC(C)(C)[NH2+]C(C)(C)C1)C1=CC=C(N=N1)C1=CC=C(C=C1O)C1=CNN=C1 |
|
|
0.618110 |
407.542 |
2.95850 |
5 |
3 |
94.54 |
4 |
3 |
0 |
4 |
3 |
2 |
3 |
7 |
0 |
0.434783 |
118.2229 |
0.116433 |
0.946181 |
Balanced |
| 41 |
R-BIND (SM) 0039 |
IRAB |
NaN |
C[NH+](C)CCCN1C(N)=[NH+]C2=C1C1=C(OC(C[NH+](C)C)=C1)C=C2 |
|
|
0.543642 |
318.445 |
-1.03710 |
2 |
3 |
67.11 |
6 |
3 |
0 |
3 |
3 |
2 |
2 |
6 |
0 |
0.470588 |
91.4875 |
0.413238 |
0.692413 |
Disc-like |
| 42 |
R-BIND (SM) 0040 |
Benzimidazole 3 |
578709-46-3 |
C[NH+](C)CCCOC1=CC=C2[NH+]=C(N)N(CCC[NH+](C)C)C2=C1 |
|
|
0.491461 |
322.477 |
-1.51440 |
2 |
3 |
63.20 |
9 |
2 |
1 |
2 |
2 |
1 |
1 |
6 |
0 |
0.588235 |
92.9905 |
0.179749 |
0.874119 |
Balanced |
| 43 |
R-BIND (SM) 0041 |
Benzimidazole 10 |
705285-69-4 |
C[NH+](C)CCCOC1=CC=C2N=C3NCC(C[NH+](C)C)CN3C2=C1 |
|
|
0.577915 |
333.480 |
-0.86410 |
3 |
3 |
47.96 |
7 |
2 |
1 |
3 |
2 |
1 |
2 |
6 |
0 |
0.611111 |
97.1801 |
0.177895 |
0.937002 |
Balanced |
| 44 |
R-BIND (SM) 0042 |
Benzimidazole 11 / Isis-11 |
NaN |
C[NH+](C)CCCN1C(N)=[NH+]C2=CC=C3OC(CC[NH+](C)C)CC3=C12 |
|
|
0.571731 |
334.488 |
-1.58970 |
2 |
3 |
63.20 |
7 |
2 |
0 |
3 |
2 |
1 |
2 |
6 |
0 |
0.611111 |
95.6155 |
0.359756 |
0.784228 |
Balanced |
| 45 |
R-BIND (SM) 0043 |
Benzimidazole 12 |
705285-08-1 |
C[NH+](C)CCCN1C(N)=[NH+]C2=CC=C3OCC(C[NH+](C)C)CC3=C12 |
|
|
0.587776 |
334.488 |
-1.73220 |
2 |
3 |
63.20 |
6 |
2 |
0 |
3 |
2 |
1 |
2 |
6 |
0 |
0.611111 |
95.5675 |
0.387922 |
0.784968 |
Balanced |
| 46 |
R-BIND (SM) 0044 |
Benzimidazole 13 / Isis-13 |
705285-19-4 |
C[NH+](C)CC1CNC2=[NH+]C3=CC=C4OCC(C[NH+](C)C)CC4=C3N2C1 |
|
|
0.620590 |
346.499 |
-1.66280 |
2 |
3 |
49.21 |
4 |
2 |
0 |
4 |
2 |
1 |
3 |
6 |
0 |
0.631579 |
98.5178 |
0.271657 |
0.838523 |
Balanced |
| 47 |
R-BIND (SM) 0045 |
Isis-22 |
1334237-95-4 |
C[NH+](C)CC1CC2=C3N4CC(C[NH+](C)C)CNC4=[NH+]C3=CC=C2O1 |
|
|
0.612027 |
332.472 |
-1.91040 |
2 |
3 |
49.21 |
4 |
2 |
0 |
4 |
2 |
1 |
3 |
6 |
0 |
0.611111 |
93.9488 |
0.302833 |
0.760892 |
Balanced |
| 48 |
R-BIND (SM) 0046A |
DB213 |
209163-39-3 |
C[NH+](C)CCCNC(=[NH2+])C1=CC=C(C=C1)C(=[NH2+])NCCC[NH+](C)C |
|
|
0.146858 |
336.528 |
-5.05360 |
2 |
6 |
84.12 |
10 |
1 |
3 |
1 |
1 |
0 |
0 |
6 |
0 |
0.555556 |
99.1056 |
0.123115 |
0.967136 |
Balanced |
| 49 |
R-BIND (SM) 0046B |
DB213 |
209163-39-3 |
C[NH+](C)CCCNC(=[NH2+])C1=CC=C(C=C1)C(=[NH2+])NCCC[NH+](C)C |
|
|
0.146858 |
336.528 |
-5.05360 |
2 |
6 |
84.12 |
10 |
1 |
3 |
1 |
1 |
0 |
0 |
6 |
0 |
0.555556 |
99.1056 |
0.123115 |
0.967136 |
Balanced |
| 50 |
R-BIND (SM) 0047 |
Clomiphene |
911-45-5 |
CC[NH+](CC)CCOC1=CC=C(C=C1)C(=C(\Cl)C1=CC=CC=C1)\C1=CC=CC=C1 |
|
|
0.485229 |
406.977 |
5.14550 |
1 |
1 |
13.67 |
9 |
3 |
1 |
3 |
3 |
0 |
0 |
3 |
0 |
0.230769 |
123.5017 |
0.270475 |
0.797272 |
Balanced |
| 51 |
R-BIND (SM) 0048 |
Cyproheptadine |
969-33-5 |
C[NH+]1CCC(CC1)=C1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 |
|
|
0.647339 |
288.414 |
3.28080 |
0 |
1 |
4.44 |
0 |
3 |
0 |
4 |
2 |
0 |
1 |
1 |
0 |
0.238095 |
93.6887 |
0.528544 |
0.659587 |
Disc-like |
| 52 |
R-BIND (SM) 0049 |
4478-7480 |
327070-66-6 |
CCC1=C(C)C=C2C(N)=C(SC2=N1)C(=O)NC1=CC(=CC=C1)C(F)(F)F |
|
|
0.671342 |
379.407 |
5.02042 |
3 |
2 |
68.01 |
3 |
3 |
0 |
3 |
3 |
2 |
2 |
8 |
0 |
0.222222 |
97.5446 |
0.102522 |
0.914423 |
Balanced |
| 53 |
R-BIND (SM) 0050 |
Aminoquinolone 7a |
148927-34-8 |
CC(C)(C)N1C=C(C([O-])=O)C(=O)C2=CC(N)=C(C=C12)N1CCN(CC1)C1=NC=CC=C1 |
|
|
0.638694 |
420.493 |
1.42380 |
7 |
1 |
107.52 |
3 |
3 |
1 |
4 |
3 |
2 |
3 |
8 |
0 |
0.347826 |
120.6099 |
0.154455 |
0.888320 |
Balanced |
| 54 |
R-BIND (SM) 0051 |
Aminoquinolone 8a |
304897-77-6 |
NC1=C(C=C2N(C=C(C([O-])=O)C(=O)C2=C1)C1CC1)N1CCN(CC1)C1=NC=CC=C1 |
|
|
0.646605 |
404.450 |
1.00370 |
7 |
1 |
107.52 |
4 |
3 |
1 |
5 |
3 |
2 |
3 |
8 |
0 |
0.318182 |
113.8849 |
0.134647 |
0.900605 |
Balanced |
| 55 |
R-BIND (SM) 0052 |
Aminoquinolone 22a |
304897-85-6 |
CN1C=C(C([O-])=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(CC1)C1=NC=CC=C1 |
|
|
0.666471 |
381.387 |
0.76270 |
6 |
0 |
81.50 |
3 |
3 |
0 |
4 |
3 |
2 |
3 |
8 |
0 |
0.250000 |
102.1405 |
0.093451 |
0.937651 |
Balanced |
| 56 |
R-BIND (SM) 0053 |
WM5 |
304897-80-1 |
CN1C=C(C([O-])=O)C(=O)C2=CC(N)=C(C=C12)N1CCN(CC1)C1=CC=CC=N1 |
|
|
0.649081 |
378.412 |
0.20580 |
7 |
1 |
107.52 |
3 |
3 |
1 |
4 |
3 |
2 |
3 |
8 |
0 |
0.250000 |
106.5949 |
0.098484 |
0.934735 |
Balanced |
| 57 |
R-BIND (SM) 0054 |
DB60 |
61829-76-3 |
C1C[NH+]=C(N1)C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C1=[NH+]CCN1 |
|
|
0.507304 |
358.445 |
-0.52560 |
3 |
4 |
65.14 |
4 |
3 |
0 |
5 |
3 |
1 |
3 |
5 |
0 |
0.181818 |
105.4628 |
0.079714 |
0.921521 |
Balanced |
| 58 |
R-BIND (SM) 0055A |
DB75 / Furamidine |
73819-26-8 |
NC(=[NH2+])C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(N)=[NH2+] |
|
|
0.385926 |
306.369 |
-0.45760 |
3 |
4 |
116.36 |
4 |
3 |
2 |
3 |
3 |
1 |
1 |
5 |
0 |
0.000000 |
90.0236 |
0.086752 |
0.920572 |
Balanced |
| 59 |
R-BIND (SM) 0055B |
DB75 / Furamidine |
73819-26-8 |
NC(=[NH2+])C1=CC=C(C=C1)C1=CC=C(O1)C1=CC=C(C=C1)C(N)=[NH2+] |
|
|
0.385926 |
306.369 |
-0.45760 |
3 |
4 |
116.36 |
4 |
3 |
2 |
3 |
3 |
1 |
1 |
5 |
0 |
0.000000 |
90.0236 |
0.086752 |
0.920572 |
Balanced |
| 60 |
R-BIND (SM) 0056 |
Prochlorperazine |
58-38-8 |
C[NH+]1CCN(CCCN2C3=CC=CC=C3SC3=CC=C(Cl)C=C23)CC1 |
|
|
0.881645 |
374.961 |
3.16310 |
3 |
1 |
10.92 |
4 |
2 |
0 |
4 |
2 |
0 |
2 |
5 |
0 |
0.400000 |
106.7007 |
0.435685 |
0.738059 |
Disc-like |
| 61 |
R-BIND (SM) 0057 |
Quinozaline 3 |
215182-74-4 |
NC1=[NH+]C(N)=C2C(C=CC(N)=C2N)=N1 |
|
|
0.411853 |
191.218 |
-0.62230 |
5 |
4 |
131.11 |
0 |
2 |
1 |
2 |
2 |
1 |
1 |
6 |
0 |
0.000000 |
55.9483 |
0.299075 |
0.708202 |
Disc-like |
| 62 |
R-BIND (SM) 0058 |
S-Amino Acid Conjugate 1b |
1607464-93-6 |
CC(=O)NC1=NC(=CS1)C1=CC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])=CC=C1 |
|
|
0.516382 |
363.487 |
0.72970 |
3 |
4 |
126.37 |
8 |
2 |
1 |
2 |
2 |
1 |
1 |
8 |
0 |
0.352941 |
98.7656 |
0.336877 |
0.833337 |
Balanced |
| 63 |
R-BIND (SM) 0059 |
S-Amino Acid Conjugate 3b |
1607464-95-8 |
CC(=O)NC1=NC(=CS1)C1=CC(NC(=O)[C@@H]([NH3+])CC2=CNC=N2)=CC=C1 |
|
|
0.520324 |
371.446 |
1.28330 |
4 |
4 |
127.41 |
6 |
3 |
0 |
3 |
3 |
2 |
2 |
9 |
0 |
0.176471 |
99.4512 |
0.294283 |
0.849204 |
Balanced |
| 64 |
R-BIND (SM) 0060 |
ST4133609 |
924821-67-0 |
CC1=CC=C2C(N)=C(SC2=N1)C(=O)NC1=CC(=CC=C1)C(F)(F)F |
|
|
0.716267 |
351.353 |
4.45802 |
3 |
2 |
68.01 |
2 |
3 |
0 |
3 |
3 |
2 |
2 |
8 |
0 |
0.125000 |
88.1666 |
0.113306 |
0.900839 |
Balanced |
| 65 |
R-BIND (SM) 0061 |
DPQ |
60547-97-9 |
COC1=C(OC)C=C2C(N)=NC(=NC2=C1)N1CC[NH2+]CC1 |
|
|
0.800166 |
290.347 |
-0.38740 |
6 |
2 |
90.11 |
3 |
2 |
0 |
3 |
2 |
1 |
2 |
7 |
0 |
0.428571 |
80.9268 |
0.218534 |
0.812307 |
Balanced |
| 66 |
R-BIND (SM) 0062 |
DPQ 6 |
1815617-60-7 |
CCC(=O)N1CCN(CC1)C1=NC2=CC(OC)=C(OC)C=C2C(N)=[NH+]1 |
|
|
0.875866 |
346.411 |
0.70690 |
6 |
1 |
95.06 |
4 |
2 |
0 |
3 |
2 |
1 |
2 |
8 |
0 |
0.470588 |
94.8991 |
0.152343 |
0.869024 |
Balanced |
| 67 |
R-BIND (SM) 0063 |
DPQ 7 |
1815617-61-8 |
COC1=C(OC)C=C2C(N)=[NH+]C(=NC2=C1)N1CCN(CC1)C(=O)C(C)C |
|
|
0.872331 |
360.438 |
0.95290 |
6 |
1 |
95.06 |
4 |
2 |
0 |
3 |
2 |
1 |
2 |
8 |
0 |
0.500000 |
99.4461 |
0.135572 |
0.883735 |
Balanced |
| 68 |
R-BIND (SM) 0064 |
DPQ 8 |
1134307-50-8 |
CCCC(=O)N1CCN(CC1)C1=NC2=CC(OC)=C(OC)C=C2C(N)=[NH+]1 |
|
|
0.857799 |
360.438 |
1.09700 |
6 |
1 |
95.06 |
5 |
2 |
0 |
3 |
2 |
1 |
2 |
8 |
0 |
0.500000 |
99.5161 |
0.134088 |
0.879010 |
Balanced |
| 69 |
R-BIND (SM) 0065 |
DPQ 10 |
64579-61-9 |
COC1=C(OC)C=C2C(N)=[NH+]C(=NC2=C1)N1CCN(CC1)C(=O)C1CC1 |
|
|
0.864754 |
358.422 |
0.70690 |
6 |
1 |
95.06 |
4 |
2 |
0 |
4 |
2 |
1 |
2 |
8 |
0 |
0.500000 |
97.3321 |
0.125845 |
0.891911 |
Balanced |
| 70 |
R-BIND (SM) 0066 |
Kaempferol |
268225-80-5 |
OC1=CC=C(C=C1)C1=C(O)C(O)=C2C([O-])=CC(=O)C=C2O1 |
|
|
0.625404 |
285.231 |
1.60200 |
6 |
3 |
113.96 |
1 |
3 |
0 |
3 |
1 |
0 |
1 |
6 |
0 |
0.000000 |
71.4764 |
0.202958 |
0.797703 |
Balanced |
| 71 |
R-BIND (SM) 0067 |
Compound 43 (MTDB) |
1063592-32-4 |
CCOC(=O)C1=CC=CC=C1NC(=O)N1CCCN(CC2=CSC(C)=N2)CC1 |
|
|
0.776413 |
402.520 |
3.36802 |
5 |
1 |
74.77 |
5 |
2 |
1 |
3 |
2 |
1 |
2 |
8 |
0 |
0.450000 |
109.7352 |
0.614429 |
0.843666 |
Balanced |
| 72 |
R-BIND (SM) 0068 |
Compound 1 (2017) |
1637443-98-1 |
CC[NH+](CC)CCOC1=CC=C(NC2=NC(=NC3=CC=CC=C23)C2=C(NC(=O)CC[NH+]3CCN(C)CC3)C=CC=C2)C=C1 |
|
|
0.193597 |
583.781 |
2.50280 |
6 |
4 |
88.26 |
13 |
4 |
0 |
5 |
4 |
1 |
2 |
9 |
0 |
0.382353 |
173.4128 |
0.431138 |
0.966579 |
Balanced |
| 73 |
R-BIND (SM) 0069 |
Targapremir-18a |
2089628-28-2 |
C[NH+]1CCN(CC1)C1=CC=C(C=C1)C1=CC=C2NC(=NC2=C1)C1=CC(=C(OCCCC(=O)NCCCN=[N+]=[N-])C(=C1)C(C)(C)C)C(C)(C)C |
|
|
0.066651 |
665.907 |
6.80220 |
4 |
3 |
123.45 |
12 |
4 |
4 |
5 |
4 |
1 |
2 |
10 |
0 |
0.487179 |
199.5681 |
0.164972 |
0.930994 |
Balanced |
| 74 |
R-BIND (SM) 0070 |
Targapremir-210 |
1049722-30-6 |
C[NH+]1CCN(CC1)C1=CC=C2NC(=NC2=C1)C1=CC=C2NC(=NC2=C1)C1=CC=CC(OCCCC(=O)NCCCN=[N+]=[N-])=C1 |
|
|
0.074345 |
593.716 |
4.08350 |
5 |
4 |
152.13 |
12 |
5 |
4 |
6 |
5 |
2 |
3 |
12 |
0 |
0.343750 |
171.8198 |
0.032162 |
0.990496 |
Balanced |
| 75 |
R-BIND (SM) 0071 |
Compound 2ab |
1178586-99-6 |
CC(=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1C[C@@H]([NH3+])C[C@@H]([NH3+])C1 |
|
|
0.295072 |
392.524 |
-2.14690 |
3 |
4 |
149.40 |
8 |
1 |
2 |
2 |
1 |
0 |
1 |
8 |
0 |
0.550000 |
103.8560 |
0.243615 |
0.855853 |
Balanced |
| 76 |
R-BIND (SM) 0072 |
NSC260594 |
744973-99-7 |
C[N+]1=CC=C(NC2=CC=C(NC(=O)C3=CC=C(NC4=C5C=C(C=CC5=[N+](C)C=C4)[N+]([O-])=O)C=C3)C=C2)C=C1 |
|
|
0.161180 |
506.566 |
5.13650 |
5 |
3 |
104.06 |
7 |
5 |
3 |
5 |
5 |
2 |
2 |
9 |
0 |
0.068966 |
146.7990 |
0.094187 |
0.956021 |
Balanced |
| 77 |
R-BIND (SM) 0073 |
p-Terphenyl 6b |
1520919-77-0 |
COC1=CC(CC[NH3+])=C(C(CC[NH3+])=C1)C1=CC(C)=C(C(C)=C1)C1=CC(CC[NH3+])=C(O)C(CC[NH3+])=C1 |
|
|
0.272538 |
480.697 |
0.48924 |
2 |
5 |
140.02 |
11 |
3 |
0 |
3 |
3 |
0 |
0 |
6 |
0 |
0.379310 |
140.8412 |
0.220327 |
0.860551 |
Balanced |
| 78 |
R-BIND (SM) 0074 |
Phenylquinolone 5 |
1174719-65-3 |
CN1C(=CC(=O)C2=CC=CC=C12)C1=CC=C(OCCC[NH+]2CCCCC2)C(N)=C1 |
|
|
0.500774 |
392.523 |
2.62540 |
3 |
2 |
61.69 |
6 |
3 |
2 |
4 |
3 |
1 |
2 |
5 |
0 |
0.375000 |
118.5641 |
0.131239 |
0.947900 |
Balanced |
| 79 |
R-BIND (SM) 0075 |
Phenylquinolone 6 |
1174719-66-4 |
CN1C(=CC(=O)C2=CC=CC=C12)C1=CC=C(OCCCN2CC[NH+](C)CC2)C(N)=C1 |
|
|
0.478806 |
407.538 |
1.38690 |
4 |
2 |
64.93 |
6 |
3 |
2 |
4 |
3 |
1 |
2 |
6 |
0 |
0.375000 |
122.2101 |
0.068877 |
0.968821 |
Balanced |
| 80 |
R-BIND (SM) 0076 |
Guanine Analog 25f |
1630844-64-2 |
O=C1NC(NC2CCCCC2)=NC2=C1N=CN2 |
|
|
0.731207 |
233.275 |
1.39080 |
4 |
3 |
86.46 |
2 |
2 |
0 |
3 |
2 |
2 |
2 |
6 |
0 |
0.545455 |
65.0051 |
0.174753 |
0.916792 |
Balanced |
| 81 |
R-BIND (SM) 0077 |
Lysine Analog 8 |
53526-72-0 |
[NH3+]CCS(=O)(=O)C[C@H]([NH3+])C([O-])=O |
|
|
0.456681 |
197.236 |
-4.99650 |
4 |
2 |
129.55 |
5 |
0 |
0 |
0 |
0 |
0 |
0 |
7 |
0 |
0.800000 |
38.0920 |
0.317436 |
0.913995 |
Balanced |
| 82 |
R-BIND (SM) 0078 |
Lysine Analog 9 |
15219-97-3 |
[NH3+]CCOC[C@H]([NH3+])C([O-])=O |
|
|
0.385447 |
149.170 |
-4.39470 |
3 |
2 |
104.64 |
5 |
0 |
1 |
0 |
0 |
0 |
0 |
5 |
0 |
0.800000 |
30.2572 |
0.277351 |
0.821548 |
Balanced |
| 83 |
R-BIND (SM) 0079 |
Lysine Analog 11 |
39871-25-5 |
[NH3+]C\C=C\CC([NH3+])C([O-])=O |
|
|
0.401995 |
145.182 |
-3.46500 |
2 |
2 |
95.41 |
4 |
0 |
1 |
0 |
0 |
0 |
0 |
4 |
0 |
0.500000 |
33.1952 |
0.277003 |
0.830987 |
Balanced |
| 84 |
R-BIND (SM) 0080 |
GQC-05 |
501662-77-7 |
C[NH+](C)CCOC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1 |
|
|
0.602372 |
334.443 |
3.00944 |
2 |
2 |
42.35 |
4 |
4 |
0 |
4 |
4 |
2 |
2 |
4 |
0 |
0.285714 |
103.7524 |
0.152432 |
0.871336 |
Balanced |
| 85 |
R-BIND (SM) 0081 |
EBAB |
109642-01-5 |
NC(=[NH2+])C1=CC=C(NCCNC2=CC=C(C=C2)C(N)=[NH2+])C=C1 |
|
|
0.203454 |
298.394 |
-1.86060 |
4 |
6 |
127.28 |
7 |
2 |
3 |
2 |
2 |
0 |
0 |
6 |
0 |
0.125000 |
90.3070 |
0.052436 |
0.957435 |
Balanced |
| 86 |
R-BIND (SM) 0082 |
Pentamidine-Like Compound 2-5 |
954644-88-3 |
CC(=O)NC1=CC=CC(NC(=O)C2=CSC(NC(=O)C3=CC=C(Cl)C=C3)=N2)=C1 |
|
|
0.580264 |
414.874 |
4.25950 |
4 |
3 |
100.19 |
5 |
3 |
0 |
3 |
3 |
1 |
1 |
9 |
0 |
0.052632 |
110.2181 |
0.179505 |
0.820759 |
Balanced |
| 87 |
R-BIND (SM) 0083 |
DB1246 |
915978-92-6 |
NC(=[NH2+])C1=CC=C(N=C1)C1=CC=C(O1)C1=CC=C(O1)C1=NC=C(C=C1)C(N)=[NH2+] |
|
|
0.274884 |
374.404 |
-0.40760 |
6 |
4 |
155.28 |
5 |
4 |
2 |
4 |
4 |
4 |
4 |
8 |
0 |
0.000000 |
103.3156 |
0.155041 |
0.849593 |
Balanced |
| 88 |
R-BIND (SM) 0084 |
DB1247 |
915978-95-9 |
NC(=[NH2+])C1=CC=C(N=C1)C1=CC=C(S1)C1=CC=C(S1)C1=NC=C(C=C1)C(N)=[NH2+] |
|
|
0.284509 |
406.540 |
0.52940 |
4 |
4 |
129.00 |
5 |
4 |
2 |
4 |
4 |
4 |
4 |
8 |
0 |
0.000000 |
114.5376 |
0.062349 |
0.940915 |
Balanced |
| 89 |
R-BIND (SM) 0085 |
DB1273 |
915978-97-1 |
NC(=[NH2+])C1=CC=C(N=C1)C1=CC=C([Se]1)C1=CC=C([Se]1)C1=NC=C(C=C1)C(N)=[NH2+] |
|
|
0.151446 |
500.326 |
-1.47960 |
4 |
4 |
129.00 |
5 |
4 |
3 |
4 |
4 |
4 |
4 |
8 |
0 |
0.000000 |
112.6636 |
NaN |
NaN |
None |
| 90 |
R-BIND (SM) 0086 |
Myricetin |
529-44-2 |
OC1=CC(=CC(O)=C1O)C1=C(O)C(O)=C2C([O-])=CC(=O)C=C2O1 |
|
|
0.416493 |
317.229 |
1.01320 |
8 |
5 |
154.42 |
1 |
3 |
1 |
3 |
1 |
0 |
1 |
8 |
0 |
0.000000 |
74.8060 |
0.203950 |
0.797074 |
Balanced |
| 91 |
R-BIND (SM) 0087 |
Anthrafurandione 2a |
1623000-36-1 |
[NH3+]CCNC1=C2OC=CC2=C(NCC[NH3+])C2=C1C(=O)C1=CC=CC=C1C2=O |
|
|
0.370028 |
366.421 |
0.51580 |
5 |
4 |
126.62 |
6 |
4 |
1 |
4 |
3 |
1 |
1 |
7 |
0 |
0.200000 |
102.0106 |
0.462677 |
0.557609 |
Disc-like |
| 92 |
R-BIND (SM) 0088 |
Anthrathiophenedione 2b |
1147123-70-3 |
[NH3+]CCNC1=C2SC=CC2=C(NCC[NH3+])C2=C1C(=O)C1=CC=CC=C1C2=O |
|
|
0.372366 |
382.489 |
0.98430 |
4 |
4 |
113.48 |
6 |
4 |
1 |
4 |
3 |
1 |
1 |
7 |
0 |
0.200000 |
107.6216 |
0.475556 |
0.545722 |
Disc-like |
| 93 |
R-BIND (SM) 0089 |
Aminosulfonylarylisoxazole 2 |
894898-14-7 |
CC1=NOC(=C1C)C1=CC=C(C)C(=C1)S(=O)(=O)N1CCC2=CC=CC=C12 |
|
|
0.700424 |
368.458 |
4.01826 |
4 |
0 |
63.41 |
3 |
3 |
0 |
4 |
3 |
1 |
2 |
6 |
0 |
0.250000 |
100.8278 |
0.434929 |
0.703345 |
Disc-like |
| 94 |
R-BIND (SM) 0090 |
Aminosulfonylarylisoxazole 4 |
894910-05-5 |
COC1=CC=C(C=C1S(=O)(=O)N1CCC2=CC=CC=C2C1)C1=C(C)C(C)=NO1 |
|
|
0.669807 |
398.484 |
3.71404 |
5 |
0 |
72.64 |
4 |
3 |
0 |
4 |
3 |
1 |
2 |
7 |
0 |
0.285714 |
105.7068 |
0.375171 |
0.832765 |
Balanced |
| 95 |
R-BIND (SM) 0091 |
PK4C9 |
172286-77-0 |
OC1=CC=C2C(NC=C2C(=O)C2=NC(=CN2)C(=O)C2=CNC3=CC=CC=C23)=C1 |
|
|
0.362243 |
370.368 |
3.53990 |
4 |
4 |
114.63 |
4 |
5 |
1 |
5 |
5 |
3 |
3 |
7 |
0 |
0.000000 |
103.7149 |
0.088490 |
0.964699 |
Balanced |
| 96 |
R-BIND (SM) 0092 |
Risdiplam |
1825352-65-5 |
CC1=CN2N=C(C=C(C)C2=N1)C1=CC(=O)N2C=C(C=CC2=N1)N1CC[NH2+]C2(CC2)C1 |
|
|
0.539450 |
402.482 |
0.93704 |
5 |
1 |
84.41 |
2 |
4 |
0 |
6 |
4 |
4 |
5 |
8 |
1 |
0.363636 |
113.8874 |
0.093573 |
0.951623 |
Balanced |
| 97 |
R-BIND (SM) 0093 |
SMN-C2 |
1446311-56-3 |
CC[NH+]1CCN(C[C@@H]1C)C1=CC=C2C=C(C3=CN4C=C(C)N=C(C)C4=N3)C(=O)OC2=C1 |
|
|
0.517037 |
418.521 |
2.23284 |
5 |
1 |
68.08 |
3 |
4 |
1 |
5 |
4 |
3 |
4 |
7 |
0 |
0.375000 |
121.9847 |
0.068766 |
0.954970 |
Balanced |
| 98 |
R-BIND (SM) 0094 |
SMN-C3 |
1449597-34-5 |
CC[NH+]1CCN(CC1)C1=CN2C(=O)C=C(N=C2C(C)=C1)C1=NN2C=C(C)N=C(C)C2=C1 |
|
|
0.538639 |
418.525 |
1.05426 |
5 |
1 |
72.24 |
3 |
4 |
0 |
5 |
4 |
4 |
5 |
8 |
0 |
0.391304 |
121.1047 |
0.080669 |
0.939032 |
Balanced |
| 99 |
R-BIND (SM) 0095 |
SMN-C5 |
1449592-94-2 |
C[NH+]1CCN(CC1)C1=CN2C(=O)C=C(N=C2C=C1)C1=CN2C=C(C)N=C2C(F)=C1 |
|
|
0.547234 |
393.446 |
0.79142 |
4 |
1 |
59.35 |
2 |
4 |
0 |
5 |
4 |
4 |
5 |
8 |
0 |
0.285714 |
109.1767 |
0.082492 |
0.941320 |
Balanced |
| 100 |
R-BIND (SM) 0096 |
Quindoline CK1-14 |
2064233-27-6 |
C(CN1C=C(CNC2=C3C=CC=CC3=[NH+]C3=C2OC2=C3C=CC=C2)N=N1)C[NH+]1CCCCC1 |
|
|
0.405930 |
442.567 |
3.21580 |
4 |
2 |
74.46 |
7 |
5 |
0 |
6 |
5 |
3 |
4 |
7 |
0 |
0.346154 |
129.1621 |
0.234817 |
0.837549 |
Balanced |
| 101 |
R-BIND (SM) 0097 |
Topotecan |
123948-87-8 |
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=CC(O)=C(C[NH+](C)C)C1=C3)C2=O |
|
|
0.413694 |
422.461 |
0.42970 |
6 |
3 |
106.09 |
3 |
4 |
1 |
5 |
3 |
2 |
4 |
8 |
0 |
0.347826 |
112.7043 |
0.147432 |
0.906325 |
Balanced |
| 102 |
R-BIND (SM) 0098 |
Triptycene 1 |
1918128-28-5 |
[NH3+]CCCC[C@H]([NH3+])C(=O)NC1=CC2=C(C=C1)C1C3=CC=C(NC(=O)[C@@H]([NH3+])CCCC[NH3+])C=C3C2C2=C1C=CC(NC(=O)[C@@H]([NH3+])CCCC[NH3+])=C2 |
|
|
0.050181 |
689.950 |
-1.44260 |
3 |
9 |
253.14 |
18 |
5 |
1 |
6 |
3 |
0 |
0 |
12 |
0 |
0.447368 |
191.9517 |
0.520766 |
0.580336 |
Disc-like |
| 103 |
R-BIND (SM) 0099 |
Bisamidinium 6 |
1641611-81-5 |
NC1=NC(N)=C(CCCNC(=[NH2+])C2=CC=C(C=C2)C(=[NH2+])NCCCC2=C(N)[NH+]=C(N)N=C2N)C(N)=[NH+]1 |
|
|
0.072391 |
496.628 |
-4.94580 |
10 |
10 |
285.42 |
10 |
3 |
3 |
3 |
3 |
2 |
2 |
14 |
0 |
0.272727 |
139.2180 |
0.089620 |
0.972174 |
Balanced |
| 104 |
R-BIND (SM) 0100 |
Bisamidinium 8 |
1641611-82-6 |
NC1=NC(N)=C(CCCCNC(=[NH2+])C2=CC=C(C=C2)C(=[NH2+])NCCCCC2=C(N)[NH+]=C(N)N=C2N)C(N)=[NH+]1 |
|
|
0.061900 |
524.682 |
-4.16560 |
10 |
10 |
285.42 |
12 |
3 |
3 |
3 |
3 |
2 |
2 |
14 |
0 |
0.333333 |
148.4520 |
0.032029 |
0.994738 |
Balanced |
| 105 |
R-BIND (SM) 0101 |
Bisamidinium 10 |
1641611-84-8 |
NC1=NC(N)=C(CCCNC(=[NH2+])C2=CC(=CC=C2)C(=[NH2+])NCCCC2=C(N)N=C(N)[NH+]=C2N)C(N)=[NH+]1 |
|
|
0.072391 |
496.628 |
-4.94580 |
10 |
10 |
285.42 |
10 |
3 |
3 |
3 |
3 |
2 |
2 |
14 |
0 |
0.272727 |
139.2180 |
0.319490 |
0.768009 |
Balanced |
| 106 |
R-BIND (SM) 0102 |
Bisamidinium 11 |
1641611-85-9 |
NC1=NC(N)=C(CCCCNC(=[NH2+])C2=CC=CC(=C2)C(=[NH2+])NCCCCC2=C(N)[NH+]=C(N)N=C2N)C(N)=[NH+]1 |
|
|
0.061900 |
524.682 |
-4.16560 |
10 |
10 |
285.42 |
12 |
3 |
3 |
3 |
3 |
2 |
2 |
14 |
0 |
0.333333 |
148.4520 |
0.047416 |
0.976272 |
Balanced |
| 107 |
R-BIND (SM) 0103 |
Acridine 1 |
1428133-12-3 |
CC(=O)NCCC[NH2+]CCC[NH2+]CCCNC(=O)C1=C2[NH+]=C3C=CC=CC3=C(NCCCCNC3=NC(N)=NC(N)=[NH+]3)C2=CC=C1 |
|
|
0.044579 |
634.834 |
-0.95720 |
8 |
8 |
221.58 |
20 |
4 |
2 |
4 |
4 |
2 |
2 |
14 |
0 |
0.437500 |
179.8223 |
0.045955 |
0.974006 |
Balanced |
| 108 |
R-BIND (SM) 0104 |
Acridine 5 |
1818413-43-2 |
NC1=NC(N)=[NH+]C(NCCCCNC2=C3C=CC=CC3=[NH+]C3=C(C=CC=C23)C(=O)NCCN(CC[NH3+])CC[NH3+])=N1 |
|
|
0.067300 |
550.716 |
-1.60460 |
8 |
7 |
217.78 |
15 |
4 |
2 |
4 |
4 |
2 |
2 |
13 |
0 |
0.370370 |
155.9190 |
0.244806 |
0.843167 |
Balanced |
| 109 |
R-BIND (SM) 0105 |
Acridine 6 |
1818413-44-3 |
NC1=NC(N)=[NH+]C(NCCCCNC2=C3C=CC=CC3=[NH+]C3=C(C=CC=C23)C(=O)NCCN(CC[NH3+])CCNC(=O)CC2=CNC=N2)=N1 |
|
|
0.043187 |
657.808 |
-0.76450 |
10 |
8 |
247.92 |
18 |
5 |
2 |
5 |
5 |
3 |
3 |
16 |
0 |
0.343750 |
183.4653 |
0.377669 |
0.714114 |
Disc-like |
| 110 |
R-BIND (SM) 0106 |
Bisamidinium 3 |
1462962-50-0 |
NC1=NC(N)=[NH+]C(NCCCCNC(=[NH2+])C2=CC=C(C=C2)C(=[NH2+])NCCCCNC2=[NH+]C(N)=NC(N)=N2)=N1 |
|
|
0.053761 |
526.658 |
-4.80120 |
12 |
10 |
283.22 |
14 |
3 |
3 |
3 |
3 |
2 |
2 |
16 |
0 |
0.363636 |
144.7886 |
0.313136 |
0.736709 |
Disc-like |
| 111 |
R-BIND (SM) 0107 |
Ethidium-Arg Conjugate 17 |
- |
C[N+]1=C(C2=CC=CC(=C2)C(=O)NCCCCCC(=O)NCCC(=O)NC(CCCNC(N)=[NH2+])C([O-])=O)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2 |
|
|
0.017165 |
684.822 |
-0.87630 |
9 |
8 |
246.99 |
17 |
4 |
6 |
4 |
4 |
1 |
1 |
14 |
0 |
0.333333 |
190.6129 |
0.512056 |
0.671439 |
Disc-like |
| 112 |
R-BIND (SM) 0108 |
Ethidium-Arg Conjugate 20 |
- |
COC(=O)C(CCCNC(N)=[NH2+])NC(=O)CCNC(=O)CCCCCNC(=O)C1=CC(=CC=C1)C1=[N+](C)C2=C(C=CC(N)=C2)C2=C1C=C(N)C=C2 |
|
|
0.014601 |
699.857 |
0.54680 |
9 |
8 |
233.16 |
17 |
4 |
7 |
4 |
4 |
1 |
1 |
14 |
0 |
0.351351 |
197.6219 |
0.247014 |
0.822217 |
Balanced |
| 113 |
R-BIND (SM) 0109 |
S-Amino Acid Conjugate 13b |
1607465-21-3 / 1607465-25-7 |
CC(=O)NC1=NC(=CS1)C1=CC(NC(=O)C(CNC(=O)[C@@H]([NH3+])CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCC[NH3+])=CC=C1 |
|
|
0.093428 |
579.772 |
-2.64660 |
5 |
8 |
239.85 |
17 |
2 |
1 |
2 |
2 |
1 |
1 |
14 |
0 |
0.500000 |
151.9882 |
0.341425 |
0.785499 |
Balanced |
| 114 |
R-BIND (SM) 0110 |
S-Amino Acid Conjugate 14b |
1607465-22-4 / 1607465-26-8 |
CC(=O)NC1=NC(=CS1)C1=CC(NC(=O)C(CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])=CC=C1 |
|
|
0.044580 |
635.800 |
-6.58380 |
9 |
12 |
311.85 |
17 |
2 |
3 |
2 |
2 |
1 |
1 |
18 |
0 |
0.423077 |
165.4890 |
0.399383 |
0.760728 |
Balanced |
| 115 |
R-BIND (SM) 0111 |
Pyrido[2,3-d]pyrimidine 1-3 |
- |
CC1CC2=C(NC1=O)N=C(NCC1=CC=C(CNC3=NC(N)=C4CC(C)C(=O)NC4=[NH+]3)C=C1)N=C2N |
|
|
0.296822 |
489.564 |
1.33570 |
9 |
6 |
187.11 |
6 |
3 |
0 |
5 |
3 |
2 |
4 |
12 |
0 |
0.333333 |
135.7403 |
0.087010 |
0.930753 |
Balanced |
| 116 |
R-BIND (SM) 0112 |
Daunorubicin Hydrochloride |
23541-50-6 |
COC1=C2C(=O)C3=C(C(O)=C4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)C4=C3O)C(C)=O)C(=O)C2=CC=C1 |
|
|
0.294986 |
528.534 |
0.31210 |
10 |
5 |
187.46 |
4 |
3 |
1 |
5 |
2 |
0 |
1 |
11 |
0 |
0.444444 |
129.0433 |
0.331396 |
0.758802 |
Balanced |
| 117 |
R-BIND (SM) 0113 |
Compound 5 |
827327-28-6 |
COC1=CC=C(C=C1)C1=C[NH+]=C(NCC2=CC=CC(OC)=C2)N1C |
|
|
0.757692 |
324.404 |
3.13550 |
3 |
1 |
49.56 |
6 |
3 |
0 |
3 |
3 |
1 |
1 |
5 |
0 |
0.210526 |
94.2774 |
0.091490 |
0.995564 |
Balanced |
| 118 |
R-BIND (SM) 0114 |
Compound 16 |
892355-60-1 |
CC1=CC=C2NC(=NC2=C1)C1=C(N)N(CC1=O)C1CCCC1 |
|
|
0.891592 |
296.374 |
2.32592 |
4 |
2 |
75.01 |
2 |
2 |
0 |
4 |
2 |
1 |
2 |
5 |
0 |
0.411765 |
85.9071 |
0.135112 |
0.906237 |
Balanced |
| 119 |
R-BIND (SM) 0115 |
1a |
HCl salt: 80427-58-3; Free base: 78250-23-4 |
C[NH+](C)CCOC1=C2C=CC=CC2=C2C3=CC=CC=C3C(=O)C2=C1 |
|
|
0.626847 |
318.396 |
2.57450 |
2 |
1 |
30.74 |
4 |
4 |
0 |
4 |
3 |
0 |
0 |
3 |
0 |
0.190476 |
95.9892 |
0.226707 |
0.802670 |
Balanced |
| 120 |
R-BIND (SM) 0116 |
1b |
325695-37-2 |
OC(C[NH2+]CC1CCCO1)CN1C2=C(C=C(Br)C=C2)C2=C1C=CC(Br)=C2 |
|
|
0.565112 |
483.224 |
3.42280 |
2 |
2 |
51.00 |
6 |
3 |
0 |
4 |
3 |
1 |
2 |
6 |
0 |
0.400000 |
111.4842 |
0.584461 |
0.793597 |
Balanced |
| 121 |
R-BIND (SM) 0117 |
2a |
445471-41-0 |
FC1=C(F)C(SC2=CC=C(Cl)C=C2)=C(F)C(=N1)N1CC[NH2+]CC1 |
|
|
0.854241 |
360.812 |
2.68690 |
3 |
1 |
32.74 |
3 |
2 |
1 |
3 |
2 |
1 |
2 |
8 |
0 |
0.266667 |
83.5584 |
0.332057 |
0.837415 |
Balanced |
| 122 |
R-BIND (SM) 0118 |
Compound 2 |
81531-57-9 |
CC[NH+](CC)CC[N+]1=CC2=C(C)C3=C(NC4=C3C=C(O)C=C4)C(C)=C2C=C1 |
|
|
0.469053 |
363.505 |
3.00894 |
1 |
3 |
44.34 |
5 |
4 |
1 |
4 |
4 |
2 |
2 |
4 |
0 |
0.347826 |
111.5562 |
0.165682 |
0.866017 |
Balanced |
| 123 |
R-BIND (SM) 0119 |
Compound 3 |
58337-35-2 |
CC1=C2C=C[N+](C)=CC2=C(C)C2=C1NC1=C2C=C(O)C=C1 |
|
|
0.473440 |
277.347 |
3.62124 |
1 |
2 |
39.90 |
0 |
4 |
1 |
4 |
4 |
2 |
2 |
3 |
0 |
0.166667 |
85.6255 |
0.202880 |
0.800537 |
Balanced |
| 124 |
R-BIND (SM) 0120 |
Compound 4 |
10371-86-5 |
COC1=CC2=C(NC3=C2C(C)=C2C=NC=CC2=C3C)C=C1 |
|
|
0.555765 |
276.339 |
4.49474 |
2 |
1 |
37.91 |
1 |
4 |
0 |
4 |
4 |
2 |
2 |
3 |
0 |
0.166667 |
87.1317 |
0.181633 |
0.821251 |
Balanced |
| 125 |
R-BIND (SM) 0121 |
Compound 18 (intronistat A) |
2271357-06-1 |
CC(=O)C1=CC=C(C=C1)C1=CC=C2OC(=CC2=C1)C(=O)C1=CC(O)=C([O-])C(O)=C1 |
|
|
0.511828 |
387.367 |
4.01820 |
6 |
2 |
110.80 |
4 |
4 |
1 |
4 |
4 |
1 |
1 |
6 |
0 |
0.043478 |
104.3046 |
0.116037 |
0.909532 |
Balanced |
| 126 |
R-BIND (SM) 0122 |
Compound 19 (intronistat B) |
2378523-06-7 |
OC1=CC(=CC(O)=C1[O-])C(=O)C1=CC2=CC(=CC=C2O1)C(=O)NCC[NH+]1CCCC1 |
|
|
0.439889 |
410.426 |
0.55710 |
6 |
4 |
127.27 |
6 |
3 |
1 |
4 |
3 |
1 |
2 |
8 |
0 |
0.272727 |
105.9950 |
0.337540 |
0.728597 |
Disc-like |
| 127 |
R-BIND (SM) 0123 |
Piperine |
94-62-2 |
O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 |
|
|
0.632788 |
285.343 |
2.99720 |
3 |
0 |
38.77 |
3 |
1 |
2 |
3 |
1 |
0 |
2 |
4 |
0 |
0.352941 |
81.1700 |
0.060122 |
0.952187 |
Balanced |
| 128 |
R-BIND (SM) 0124 |
Compound 3 |
- |
COC1=CC=C(C=C1)C(=O)C1=NC2=C(C(=O)OC3=CC=CC=C23)C(=C1N)C1=CC=CC=C1 |
|
|
0.253193 |
422.440 |
4.83000 |
6 |
1 |
95.42 |
4 |
5 |
3 |
5 |
5 |
2 |
2 |
6 |
0 |
0.038462 |
124.0599 |
0.298127 |
0.732786 |
Disc-like |
| 129 |
R-BIND (SM) 0125 |
Compound 15 |
- |
COC1=CC=C(C=C1)C(=O)C1=NC2=C(C(=O)OC3=CC=C(Br)C=C23)C(=C1N)C1=CC=CC=C1 |
|
|
0.195982 |
501.336 |
5.59250 |
6 |
1 |
95.42 |
4 |
5 |
3 |
5 |
5 |
2 |
2 |
7 |
0 |
0.038462 |
131.7599 |
0.357409 |
0.668264 |
Disc-like |
| 130 |
R-BIND (SM) 0126 |
PyDH2 |
2377694-16-9 |
C[N+]1=CC=C(C=NNC(=O)C2=CC=CC(=N2)C(=O)NN=CC2=C3C=CC=CC3=[N+](C)C=C2)C2=CC=CC=C12 |
|
|
0.211469 |
503.566 |
2.56480 |
3 |
2 |
103.57 |
6 |
5 |
3 |
5 |
5 |
3 |
3 |
9 |
0 |
0.068966 |
144.6054 |
0.248902 |
0.773753 |
Balanced |
| 131 |
R-BIND (SM) 0127 |
PhenDH2 |
2377694-45-4 |
C[N+]1=CC=C(C=NNC(=O)C2=NC3=C(C=CC4=C3N=C(C=C4)C(=O)NN=CC3=C4C=CC=CC4=[N+](C)C=C3)C=C2)C2=CC=CC=C12 |
|
|
0.127698 |
604.674 |
4.26620 |
4 |
2 |
116.46 |
6 |
7 |
4 |
7 |
7 |
4 |
4 |
10 |
0 |
0.055556 |
177.4124 |
0.421970 |
0.599307 |
Disc-like |
| 132 |
R-BIND (SM) 0128 |
Pseudopalmatine |
19716-66-6 |
COC1=CC2=CC3=[N+](CCC4=CC(OC)=C(OC)C=C34)C=C2C=C1OC |
|
|
0.675155 |
352.410 |
3.38480 |
4 |
0 |
40.80 |
4 |
3 |
1 |
4 |
3 |
1 |
2 |
5 |
0 |
0.285714 |
99.4910 |
0.193887 |
0.840124 |
Balanced |
| 133 |
R-BIND (SM) 0129 |
4a-10 |
- |
CSC1=CC=C(\C=C\C2=CC3=C(NCC[NH+]4CCCC4)C4=C([NH+]=C3C=C2)C2=C(O4)C=CC=C2)C=C1 |
|
|
0.237086 |
481.665 |
5.53620 |
3 |
2 |
43.75 |
7 |
5 |
2 |
6 |
5 |
2 |
3 |
5 |
0 |
0.233333 |
148.2201 |
0.213125 |
0.815614 |
Balanced |
| 134 |
R-BIND (SM) 0130 |
4a-16 |
- |
CSC1=CC=C(\C=C\C2=CC3=C(NCCN4CC[NH+](C)CC4)C4=C([NH+]=C3C=C2)C2=C(O4)C=CC=C2)C=C1 |
|
|
0.246442 |
510.707 |
4.68780 |
4 |
2 |
46.99 |
7 |
5 |
2 |
6 |
5 |
2 |
3 |
6 |
0 |
0.258065 |
156.4831 |
0.266852 |
0.778065 |
Balanced |
| 135 |
R-BIND (SM) 0131 |
ThT-NE |
- |
CCN(CC)C1=CC=C(C=C1)C1=[N+](C)C2=CC=C(C)C=C2S1 |
|
|
0.641298 |
311.474 |
4.54742 |
1 |
0 |
7.12 |
4 |
3 |
1 |
3 |
3 |
1 |
1 |
3 |
0 |
0.315789 |
96.7350 |
0.093430 |
0.932228 |
Balanced |
| 136 |
R-BIND (SM) 0132A |
Targaprimir-515/885 |
- |
C[NH+]1CCN(CC1)C1=CC=C2NC(=NC2=C1)C1=CC=C2NC(=NC2=C1)C1=CC(=C(OCCCC(=O)NCCCN=[N+]=[N-])C(=C1)C(C)(C)C)C(C)(C)C |
|
|
0.049422 |
705.932 |
6.67850 |
5 |
4 |
152.13 |
12 |
5 |
4 |
6 |
5 |
2 |
3 |
12 |
0 |
0.475000 |
209.2198 |
0.141203 |
0.935357 |
Balanced |
| 137 |
R-BIND (SM) 0132B |
Targaprimir-515/885 |
- |
C[NH+]1CCN(CC1)C1=CC=C2NC(=NC2=C1)C1=CC=C2NC(=NC2=C1)C1=CC(=C(OCCCC(=O)NCCCN=[N+]=[N-])C(=C1)C(C)(C)C)C(C)(C)C |
|
|
0.049422 |
705.932 |
6.67850 |
5 |
4 |
152.13 |
12 |
5 |
4 |
6 |
5 |
2 |
3 |
12 |
0 |
0.475000 |
209.2198 |
0.141203 |
0.935357 |
Balanced |
| 138 |
R-BIND (SM) 0133 |
CP2 |
- |
CS\C(=N/C1=CC=C(Cl)C=C1)N1CC=CC2=CC=CC=C12 |
|
|
0.529229 |
314.841 |
5.22390 |
2 |
0 |
15.60 |
1 |
2 |
2 |
3 |
2 |
0 |
1 |
4 |
0 |
0.117647 |
94.8840 |
0.186812 |
0.958105 |
Balanced |
| 139 |
R-BIND (SM) 0134 |
CP6 |
- |
FC1=CC2=C(SCC3=CC=CC=C3)C=NN=C2C=C1 |
|
|
0.671112 |
270.332 |
4.06120 |
3 |
0 |
25.78 |
3 |
3 |
1 |
3 |
3 |
1 |
1 |
4 |
0 |
0.066667 |
75.4990 |
0.532133 |
0.730650 |
Disc-like |
| 140 |
R-BIND (SM) 0135 |
CP13 |
- |
CC1=CC2=CC=CC=C2N=C1C1=C(F)C=CC=C1 |
|
|
0.612816 |
237.277 |
4.34932 |
1 |
0 |
12.89 |
1 |
3 |
0 |
3 |
3 |
1 |
1 |
2 |
0 |
0.062500 |
71.8740 |
0.226442 |
0.870946 |
Balanced |
| 141 |
R-BIND (SM) 0136 |
BIX01294 |
1808255-64-2 |
COC1=CC2=NC(=NC(NC3CC[NH+](CC4=CC=CC=C4)CC3)=C2C=C1OC)N1CCC[NH+](C)CC1 |
|
|
0.457989 |
492.668 |
1.03120 |
6 |
3 |
68.39 |
7 |
3 |
0 |
5 |
3 |
1 |
3 |
8 |
0 |
0.500000 |
143.5801 |
0.637383 |
0.689019 |
Disc-like |
| 142 |
R-BIND (SM) 0137 |
ADQ |
1992782-24-7 |
[O-]C1=C(OC2=NC3=CC(=CC=C3NC12)[N+]([O-])=O)C1=CC=C(C=C1)C1OC2=[NH+]C3=C(NC2=C1[O-])C=CC(=C3)[N+]([O-])=O |
|
|
0.316665 |
539.440 |
0.96590 |
10 |
3 |
201.25 |
4 |
3 |
2 |
7 |
3 |
0 |
4 |
14 |
0 |
0.076923 |
135.2499 |
0.122080 |
0.928206 |
Balanced |
| 143 |
R-BIND (SM) 0138 |
Compound 9 |
- |
NC1=C(N=C2N(CC3=CC=CC=N3)C=C(C([O-])=O)C(=O)C2=C1)N1CCN(CC1)C1=NC2=CC=CC=C2S1 |
|
|
0.373586 |
512.575 |
1.72180 |
9 |
1 |
133.30 |
5 |
5 |
0 |
6 |
5 |
4 |
5 |
11 |
0 |
0.192308 |
142.1309 |
0.169090 |
0.889689 |
Balanced |
| 144 |
R-BIND (SM) 0139 |
Compound 10 |
- |
NC1=C(N=C2N(CCC3=CC=CC=N3)C=C(C([O-])=O)C(=O)C2=C1)N1CCN(CC1)C1=NC2=CC=CC=C2S1 |
|
|
0.352171 |
526.602 |
1.91620 |
9 |
1 |
133.30 |
6 |
5 |
0 |
6 |
5 |
4 |
5 |
11 |
0 |
0.222222 |
146.7329 |
0.226056 |
0.790908 |
Balanced |
| 145 |
R-BIND (SM) 0140 |
Compound 11 |
- |
NC1=C(N=C2N(CC[NH+]3CCN(CC3)C3=CC=CC=N3)C=C(C([O-])=O)C(=O)C2=C1)N1CCN(CC1)C1=NC2=CC=CC=C2S1 |
|
|
0.260005 |
611.732 |
0.07860 |
10 |
2 |
140.98 |
7 |
5 |
0 |
7 |
5 |
4 |
6 |
13 |
0 |
0.322581 |
170.8056 |
0.314110 |
0.763514 |
Balanced |
| 146 |
R-BIND (SM) 0141 |
Compound 12 |
- |
NC1=C(N=C2N(CCC[NH+]3CCN(CC3)C3=CC=CC=N3)C=C(C([O-])=O)C(=O)C2=C1)N1CCN(CC1)C1=NC2=CC=CC=C2S1 |
|
|
0.250085 |
625.759 |
0.46870 |
10 |
2 |
140.98 |
8 |
5 |
0 |
7 |
5 |
4 |
6 |
13 |
0 |
0.343750 |
175.4226 |
0.310682 |
0.794853 |
Balanced |
| 147 |
R-BIND (SM) 0142 |
Compound 4d |
- |
CN(C)C1=CC=C(C=CC(=O)NC2=CC=C(CNC3=NC4=CC=C(C=C4N=C3NCCCN3CC[NH+](C)CC3)[N+]([O-])=O)C=C2)C=C1 |
|
|
0.076375 |
624.770 |
3.50030 |
9 |
4 |
133.00 |
13 |
4 |
4 |
5 |
4 |
1 |
2 |
12 |
0 |
0.323529 |
184.5612 |
0.236468 |
0.900837 |
Balanced |
| 148 |
R-BIND (SM) 0143 |
Compound 3b |
- |
C[NH+](C)CCCNC1=NC2=CC(=CC=C2N=C1NCCCN1CC[NH+](C)CC1)[N+]([O-])=O |
|
|
0.207577 |
432.573 |
-0.88320 |
7 |
4 |
105.10 |
11 |
2 |
3 |
3 |
2 |
1 |
2 |
10 |
0 |
0.619048 |
123.1442 |
0.340595 |
0.708134 |
Disc-like |
| 149 |
R-BIND (SM) 0144 |
Compound 4a |
- |
C[NH+](C)CCCNC1=NC2=CC(=CC=C2N=C1NCC1=CC=C(NC(=O)CCCC[C@H]2SCC3NC(=O)NC23)C=C1)[N+]([O-])=O |
|
|
0.064641 |
622.776 |
2.76090 |
9 |
6 |
167.65 |
15 |
3 |
4 |
5 |
3 |
1 |
3 |
14 |
0 |
0.466667 |
173.3326 |
0.221169 |
0.812023 |
Balanced |
| 150 |
R-BIND (SM) 0145 |
Compound 4c |
- |
C[NH+]1CCN(CCCNC2=NC3=CC(=CC=C3N=C2NCC2=CC=C(NC(=O)CCCCC3SCC4NC(=O)NC34)C=C2)[N+]([O-])=O)CC1 |
|
|
0.060801 |
677.856 |
2.44670 |
10 |
6 |
170.89 |
15 |
3 |
4 |
6 |
3 |
1 |
4 |
15 |
0 |
0.515152 |
188.7156 |
0.535768 |
0.936694 |
Balanced |
| 151 |
R-BIND (SM) 0146 |
bPGN |
56208-07-2 |
CCCC[C@H]1CCCCCCC2=C1C=C(N2)C=C1N=CC(C2=CC=CN2)=C1OC |
|
|
0.572010 |
391.559 |
6.60620 |
1 |
2 |
53.17 |
6 |
2 |
0 |
4 |
2 |
2 |
3 |
4 |
0 |
0.480000 |
121.0384 |
0.376286 |
0.919954 |
Balanced |
| 152 |
R-BIND (SM) 0147 |
Obatoclax |
803712-67-6 |
COC1=C(C=NC1=CC1=C(C)C=C(C)N1)C1=CC2=CC=CC=C2N1 |
|
|
0.728764 |
317.392 |
4.59584 |
1 |
2 |
53.17 |
3 |
3 |
0 |
4 |
3 |
2 |
3 |
4 |
0 |
0.150000 |
98.9634 |
0.113186 |
0.925737 |
Balanced |
| 153 |
R-BIND (SM) 0148 |
Prodigiosin |
82-89-3 |
CCCCCC1=C(C)NC(C=C2N=CC(C3=CC=CN3)=C2OC)=C1 |
|
|
0.701940 |
323.440 |
4.86692 |
1 |
2 |
53.17 |
7 |
2 |
1 |
3 |
2 |
2 |
3 |
4 |
0 |
0.350000 |
99.9494 |
0.259085 |
0.834861 |
Balanced |
| 154 |
R-BIND (SM) 0149 |
BRX1555 |
1338684-42-6 |
CC1=CC2=C(C=C1C)N(CCCC1=CC=CC=C1)C1=NC(=O)[N-]C(=O)C1=N2 |
|
|
0.523111 |
359.409 |
2.46334 |
5 |
0 |
78.95 |
4 |
4 |
1 |
4 |
2 |
0 |
2 |
6 |
0 |
0.238095 |
104.2470 |
0.464084 |
0.677384 |
Disc-like |
| 155 |
R-BIND (SM) 0150 |
RG7800 |
1449598-06-4 |
CCC1=NC(C)=CN2N=C(C=C12)C1=CC(=O)N2C=C(C=C(C)C2=N1)C1CC[NH+](C)CC1 |
|
|
0.553481 |
417.537 |
1.97554 |
4 |
1 |
69.00 |
3 |
4 |
0 |
5 |
4 |
4 |
5 |
7 |
0 |
0.416667 |
120.8907 |
0.093154 |
0.928777 |
Balanced |
| 156 |
R-BIND (SM) 0151 |
Compound 8 |
802554-75-2 |
O=C(NC1=CC=C(C=C1)C1=[NH+]CCN1)C1=CC(=CC(=C1)C(=O)NC1=CC=C(C=C1)C1=[NH+]CCN1)C(=O)NC1=CC=C(C=C1)C1=[NH+]CCN1 |
|
|
0.100029 |
642.744 |
-2.26530 |
6 |
9 |
165.30 |
9 |
4 |
0 |
7 |
4 |
0 |
3 |
12 |
0 |
0.166667 |
183.4518 |
0.498395 |
0.506034 |
Disc-like |
| 157 |
R-BIND (SM) 0152 |
Compound 10 |
801985-13-7 |
O=C(NC1=CC(=CC=C1)C1=[NH+]CCN1)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)NC1=CC=CC(=C1)C1=[NH+]CCN1 |
|
|
0.211645 |
530.632 |
0.71900 |
4 |
6 |
110.20 |
7 |
4 |
0 |
6 |
4 |
0 |
2 |
8 |
0 |
0.125000 |
156.5512 |
0.050591 |
0.960333 |
Balanced |
| 158 |
R-BIND (SM) 0153 |
Linifanib |
796967-16-3 |
CC1=CC(NC(=O)NC2=CC=C(C=C2)C(C=C)=C2CN[NH+]=C2N)=C(F)C=C1 |
|
|
0.569914 |
366.420 |
1.67372 |
3 |
5 |
93.15 |
4 |
2 |
0 |
3 |
2 |
0 |
1 |
7 |
0 |
0.100000 |
105.4972 |
0.118714 |
0.929681 |
Balanced |